4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

C18H21NO — CID 12640128

IUPAC4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(C2c3ccccc3CNC2(C)C)c1
InChIInChI=1S/C18H21NO/c1-18(2)17(13-8-6-9-15(11-13)20-3)16-10-5-4-7-14(16)12-19-18/h4-11,17,19H,12H2,1-3H3
InChIKeyKFGOAPJYWKXBHI-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.71
Rot. Bonds2

About 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline

4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (PubChem CID 12640128) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
PubChem CID12640128
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(C2c3ccccc3CNC2(C)C)c1
InChIInChI=1S/C18H21NO/c1-18(2)17(13-8-6-9-15(11-13)20-3)16-10-5-4-7-14(16)12-19-18/h4-11,17,19H,12H2,1-3H3
InChIKeyKFGOAPJYWKXBHI-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,8-dimethoxy-5-(3-methoxyphenyl)-4,4-dimethyl-1,2,3,5-tetrahydro-3-benzazepine
CID 12570813
(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
3-(3-methoxyphenyl)-2,2-dimethylpyrrolidine;hydrochloride
CID 170914264
6-fluoro-1-(3-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 84737148
(1S,2R)-2-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 10587055
1-[(3-methoxyphenoxy)methyl]-2,3-dihydro-1H-isoindole
CID 115104616
(2S,2'S)-2'-(3-methoxyphenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473548
6-methoxy-1-(3-methoxyphenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 112513040
2-(3-methoxyphenyl)-4,4-dimethylpyrrolidine
CID 83638655
N-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261026
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
(1S)-1-[(2S,3S)-2-(3-methoxyphenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
CID 102193382

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline (CID 12640128) is 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is COc1cccc(C2c3ccccc3CNC2(C)C)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
The InChIKey is KFGOAPJYWKXBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-18(2)17(13-8-6-9-15(11-13)20-3)16-10-5-4-7-14(16)12-19-18/h4-11,17,19H,12H2,1-3H3.
What are the key properties of 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline?
4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline has a molecular weight of 267.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 12640128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).